Navigation

HEAS Data Platform · Materials Science Database

V2P4PbO14

Alexandria ALEX

Alex-ID: agm005241581 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
V2P4PbO14
Alex-ID
agm005241581
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.43
ų
Cell a
4.8974
Å
Cell b
7.1976
Å
Cell c
8.0983
Å
α angle
89.31
°
β angle
92.97
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2P4PbO14
V
2.00 · 9.5%
P
4.00 · 19.0%
Pb
1.00 · 4.8%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6297
eV/atom
Corrected total energy
-168.2231
eV
Raw total energy
-155.0271
eV

Electronic Structure

Indirect band gap
2.0446
eV
Direct band gap
2.0839
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C4D14_12_spg2

Decomposition

V2P4PbO14

Computed at

2023-05-08 19:53:05.871944

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241581).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005241581
data_agm005241581
_cell_length_a     4.89742
_cell_length_b     7.19764
_cell_length_c     8.09829
_cell_angle_alpha  89.30500
_cell_angle_beta   92.97046
_cell_angle_gamma  105.70728
_cell_volume       274.43390
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  P1 P 0.01536 0.61119 0.24946 1.00000
  P2 P 0.98464 0.38881 0.75054 1.00000
  P3 P 0.61538 0.22318 0.20749 1.00000
  P4 P 0.38462 0.77682 0.79251 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.79170 0.43783 0.15214 1.00000
  O2 O 0.20830 0.56217 0.84786 1.00000
  O3 O 0.52236 0.23743 0.38667 1.00000
  O4 O 0.47764 0.76257 0.61333 1.00000
  O5 O 0.27922 0.54691 0.29858 1.00000
  O6 O 0.72078 0.45309 0.70142 1.00000
  O7 O 0.86319 0.65267 0.40397 1.00000
  O8 O 0.18132 0.90803 0.79108 1.00000
  O9 O 0.81868 0.09197 0.20892 1.00000
  O10 O 0.92096 0.21450 0.86142 1.00000
  O11 O 0.07904 0.78550 0.13858 1.00000
  O12 O 0.62388 0.83200 0.92282 1.00000
  O13 O 0.37612 0.16800 0.07718 1.00000
  O14 O 0.13681 0.34733 0.59603 1.00000
Get direct link